(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

C11H13NO2 — CID 96722266

IUPAC(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESC[C@@H]1CN[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C11H13NO2/c1-7-6-12-10(11(13)14)9-5-3-2-4-8(7)9/h2-5,7,10,12H,6H2,1H3,(H,13,14)/t7-,10-/m1/s1
InChIKeyUTBHFHLAOCEXKJ-GMSGAONNSA-N
MW191.23 g/mol
LogP1.52
Rot. Bonds1

About (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (PubChem CID 96722266) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
PubChem CID96722266
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
SMILESC[C@@H]1CN[C@@H](C(=O)O)c2ccccc21
InChIInChI=1S/C11H13NO2/c1-7-6-12-10(11(13)14)9-5-3-2-4-8(7)9/h2-5,7,10,12H,6H2,1H3,(H,13,14)/t7-,10-/m1/s1
InChIKeyUTBHFHLAOCEXKJ-GMSGAONNSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-7-methylsulfanyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 82579762
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
2,3,4,5-tetrahydro-1H-2-benzazepine-1-carboxylic acid
CID 83679707
(1R)-4,4-dimethyl-2,3-dihydro-1H-isoquinoline-1-carboxylic acid
CID 96722457
4-methyl-7-phenyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 64687796
(3R)-3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 125041401
3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117204169
3-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 68765207
methyl (1S,4R)-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 69345849
1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
CID 172790476
ethyl 4-hydroxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 143299555
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The IUPAC name of (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid (CID 96722266) is (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The canonical SMILES for (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is C[C@@H]1CN[C@@H](C(=O)O)c2ccccc21.
What is the InChIKey of (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
The InChIKey is UTBHFHLAOCEXKJ-GMSGAONNSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-6-12-10(11(13)14)9-5-3-2-4-8(7)9/h2-5,7,10,12H,6H2,1H3,(H,13,14)/t7-,10-/m1/s1.
What are the key properties of (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid?
(1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 96722266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).